N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C20H20F3N7O2 — CID 55573625

IUPACN-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1cc(OC)cc(C(Nc2cc(C)nc3nc(C(F)(F)F)nn23)c2nccn2C)c1
InChIInChI=1S/C20H20F3N7O2/c1-11-7-15(30-19(25-11)27-18(28-30)20(21,22)23)26-16(17-24-5-6-29(17)2)12-8-13(31-3)10-14(9-12)32-4/h5-10,16,26H,1-4H3
InChIKeyJMNMHHSPHSFTOQ-UHFFFAOYSA-N
MW447.42 g/mol
LogP3.40
Rot. Bonds6

About N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 55573625) has the molecular formula C20H20F3N7O2 and a molecular weight of 447.42 g/mol. Its IUPAC name is N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID55573625
Molecular FormulaC20H20F3N7O2
Molecular Weight447.42 g/mol
Exact Mass447.16
IUPAC NameN-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1cc(OC)cc(C(Nc2cc(C)nc3nc(C(F)(F)F)nn23)c2nccn2C)c1
InChIInChI=1S/C20H20F3N7O2/c1-11-7-15(30-19(25-11)27-18(28-30)20(21,22)23)26-16(17-24-5-6-29(17)2)12-8-13(31-3)10-14(9-12)32-4/h5-10,16,26H,1-4H3
InChIKeyJMNMHHSPHSFTOQ-UHFFFAOYSA-N
XLogP3.40
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 55573625) is N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is COc1cc(OC)cc(C(Nc2cc(C)nc3nc(C(F)(F)F)nn23)c2nccn2C)c1.
What is the InChIKey of N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is JMNMHHSPHSFTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N7O2/c1-11-7-15(30-19(25-11)27-18(28-30)20(21,22)23)26-16(17-24-5-6-29(17)2)12-8-13(31-3)10-14(9-12)32-4/h5-10,16,26H,1-4H3.
What are the key properties of N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 447.42 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 55573625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).